含能配合物Ni（C5N5O5H-4）2（by）2的晶体结构和热分解性能

培养了含能配合物Ni(C5N5O5H42)(by2)(by=吡啶)晶体,用X射线单晶衍射法测定了其分子结构。其晶体属于单斜晶系,空间群为P21/C,a=9.0070(18)nm,b=10.002(2)nm,c=19.445(4)nm,β=93.69(3),V=1748.1(6)nm3,μ=0.633mm-1,Z=4,S=1.00,最终残差因子I>2σ(I)]R1=0.0530,WR2=0.1162,对于全部数据R1=0.0965,WR2=0.1358。用DSC、TG-DTG对该配合物的热分解过程进行了研究。结果表明,该配合物的热分解过程仅由1个剧烈的放热峰组成,剩余残渣量约5.508%。用Kissinger法和Ozawa-Doyle法计算出配合物热分解过程中的表观活化能和指前因子分别为224.30kJ/mol和7.32×1019s-1。

Crystal Structure and Thermal Decomposition Properties of Energetic Complex Ni (C5N5O5H4) 2 (by) 2

The energetic complex of Ni(C5N5O5H4)2(by2)(by=pyridine)crystal was cultured and its molecular structure was determined by X-ray single crystal diffraction.Its crystal belongs to monoclinic system with space group P21/C.The cell parameters are a=9.0070(18)nm,b=10.002(2)nm,c=19.445(4)nm,β=93.69(3),V=1748.1(6)nm3,μ=0.554 mm-1,Z=2,S=1.00,final R indicesI>2σ(I)]R1=0.0530,WR2=01162,for all reflections R1=0.0965,WR2=0.1358.The thermal decomposition of the title complex was studied by TG-DTG and DSC.The results show that the complex only consists of one violent exothermic peak with 5.508% residues.The apparent activation energy and preexponential factor of the complex in thermal decomposition calculated by Kissinger′s method and Ozawa-Doyle′s method are 224.30 kJ/mol and 7.32×1019s-1,respectively.